CID 3060754

N-(2-(2,3-dihydro-1h-inden-1-yl)ethyl)-3-nitrobenzamide

Structural Information

Molecular Formula
C18H18N2O3
SMILES
C1CC2=CC=CC=C2C1CCNC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H18N2O3/c21-18(15-5-3-6-16(12-15)20(22)23)19-11-10-14-9-8-13-4-1-2-7-17(13)14/h1-7,12,14H,8-11H2,(H,19,21)
InChIKey
HFXJOAOWMNUBDM-UHFFFAOYSA-N
Compound name
N-[2-(2,3-dihydro-1H-inden-1-yl)ethyl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.13174 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.139016 171.7
[M+Na]+ 333.120958 175.5
[M-H]- 309.124464 178.6
[M+NH4]+ 328.165563 187.3
[M+K]+ 349.094898 167.3
[M+H-H2O]+ 293.129000 168.2
[M+HCOO]- 355.129941 195.0
[M+CH3COO]- 369.145591 201.7
[M+Na-2H]- 331.106406 176.3
[M]+ 310.13119142 168.9
[M]- 310.13228858 168.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.